Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-BF3/ CONF14 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.776,-.0402,.6534;2.6092,.4796,1.6023;.9782,1.029,.1065;2.4248,-.6725,-.3861;.8661,-1.034,1.3153;.4524,-.7003,2.1878;.1268,-1.4797,.7205;.5346,1.0956,-1.5261;-2.7257,.3679,-3.2397;-.9128,-2.0107,-.1164;-1.6665,-1.3919,-.1198;-.2574,-.0406,3.364;-.8286,.6324,2.9182;-.5539,-2.0361,-1.0321;.3803,.447,3.8911;.226,1.0497,-2.453;.8251,1.5996,-2.9626;-2.5315,.9948,-2.5398;-1.5683,1.1462,-2.5857;-1.6006,1.6681,1.8011;-2.1186,1.1217,1.1839;-.8641,1.9923,1.2755;.3741,-1.8111,-2.5022;1.2638,-2.0031,-2.1921;.3757,-.8518,-2.645;-2.8617,-.0063,-.1084;-2.8225,.3941,-1.0134;-3.7808,-.2217,.0632; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084045/Gau-11503.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084045/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF14/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF14 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3656 1.4418 1.3789 1.5013 1.6931 1.0216 1.0484 1.5239 1.4363 0.978 0.9594 0.9753 0.9839 1.8299 0.989 0.9604 1.7077 1.753 0.9597 1.8018 0.9761 1.6659 0.9736 0.9611 1.8693 0.9616 0.9699 0.9905 0.9595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 108.5992 114.2906 108.3837 108.3263 108.832 108.2991 122.676 113.9357 117.3048 109.7419 109.0824 106.7352 107.1559 102.4574 109.5229 106.5775 106.2303 112.4288 123.4899 105.4712 113.4138 105.7459 108.3569 102.4646 104.4977 101.1713 104.5583 104.0843 101.6335 105.9344 117.1748 111.8445 113.1188 106.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 3 10 12 10 16 20 18 5 5 3 10 12 10 16 20 18 6 7 8 11 13 14 19 21 27 6 7 8 11 13 14 19 21 27 12 10 16 26 20 23 18 26 26 12 10 16 26 20 23 18 26 26 21 8 10 3 1 1 10 1 1 21 8 10 3 1 1 10 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1753 174.1159 170.1454 166.169 166.0341 166.2683 171.3941 172.3356 183.2625 182.0019 179.6756 179.9425 176.0377 180.9734 181.8777 181.5114 182.8472 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 11 21 28 11 21 28 11 27 28 11 27 28 143.677 19.0182 -98.5255 46.3545 176.5246 -71.5794 58.5908 170.8597 -58.9701 -97.4124 123.0063 -84.0923 30.6868 46.4972 161.2764 67.1515 -44.4156 -63.1898 -174.7569 34.9195 -71.36 148.2364 41.9569 -7.4806 108.1811 -131.2089 -119.724 -4.0623 116.5477 58.4924 -49.4317 170.5379 62.6139 -140.5276 -23.6589 87.4499 -155.6814 60.2544 167.5788 -65.3111 -53.2039 54.1205 -178.7694 -32.757 -143.9044 93.7031 73.5027 -37.6447 -160.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 948.2304992838 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.60D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 29 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00242 0.00291 0.00416 0.00472 0.00548 0.00586 0.00765 0.00927 0.01114 0.01348 0.01421 0.01543 0.01941 0.02031 0.02271 0.02348 0.02777 0.02899 0.03035 0.03391 0.03817 0.04151 0.04508 0.04565 0.04768 0.05016 0.05218 0.05591 0.05802 0.05944 0.06486 0.06920 0.07004 0.07244 0.07577 0.08138 0.08353 0.08461 0.08834 0.09213 0.09415 0.09768 0.10198 0.10482 0.10973 0.11609 0.12017 0.12492 0.13195 0.14272 0.16331 0.16875 0.18024 0.18666 0.20598 0.29233 0.32216 0.35149 0.39596 0.42599 0.46236 0.48056 0.48933 0.50269 0.50881 0.51261 0.51678 0.52022 0.52918 0.54212 0.55418 0.55519 0.55583 0.55662 0.55994 0.58533 0.81068 -1.50922761e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.58377 2.75915 2.62711 2.84008 3.26294 1.91534 1.96587 2.96762 2.79008 1.85023 1.81770 1.84539 1.86049 3.49000 1.87042 1.81821 3.26020 3.37713 1.81905 3.40301 1.85034 3.23994 1.84196 1.82983 3.57512 1.82864 1.83519 1.86797 1.81879 1.90960 2.00544 1.89996 1.87649 1.87972 1.88877 2.15602 1.98756 2.00147 1.91440 1.95514 1.85474 1.87177 1.75938 2.05394 1.87631 1.85942 1.94788 2.15113 1.85427 2.10385 1.93918 1.97320 1.76925 1.81903 1.74629 1.90162 1.80068 1.68370 1.82291 2.11042 1.92530 2.03757 1.86835 2.95293 3.07495 2.93799 2.95529 2.82171 2.83493 2.95141 2.91215 2.95404 3.13603 3.13374 3.07677 3.13374 3.01609 3.10532 3.13590 3.16668 3.17062 2.28062 0.09186 -1.93995 0.78548 3.01086 -1.28334 0.94205 2.97609 -1.08171 -1.66852 2.19141 -1.46707 0.55596 0.77999 2.80302 1.06900 -0.93777 -1.12516 -3.13193 0.38876 -1.45045 2.41289 0.57367 -0.04512 1.90744 -2.24854 -2.01217 -0.05962 2.06759 1.25245 -0.62532 -2.93946 1.46595 -2.63085 -0.36897 1.38677 -2.63455 1.25408 2.99417 -1.00958 -0.88568 0.85442 3.13385 -0.75427 -2.60941 1.49526 1.07725 -0.77789 -2.95640 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00006 -0.00005 0.00021 -0.00001 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00000 -0.00010 -0.00002 0.00000 0.00021 0.00002 0.00001 0.00013 -0.00001 0.00000 -0.00001 0.00000 0.00024 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00011 0.00001 -0.00000 -0.00004 0.00005 -0.00003 0.00004 0.00004 -0.00006 -0.00000 -0.00004 -0.00016 -0.00002 0.00003 0.00017 0.00008 0.00006 -0.00002 0.00001 0.00001 -0.00009 0.00003 -0.00000 0.00010 -0.00026 -0.00012 0.00022 0.00005 0.00002 0.00001 0.00013 0.00009 -0.00010 0.00002 0.00002 -0.00012 -0.00003 0.00001 -0.00006 0.00001 0.00013 0.00003 0.00010 -0.00011 -0.00003 -0.00003 0.00003 0.00007 0.00008 0.00003 -0.00002 -0.00001 -0.00006 0.00000 -0.00005 -0.00000 0.00023 0.00015 0.00020 0.00014 0.00020 0.00007 0.00007 0.00010 0.00009 -0.00019 -0.00021 -0.00013 -0.00015 -0.00004 -0.00014 -0.00015 -0.00010 -0.00020 -0.00021 0.00002 0.00001 -0.00006 -0.00007 -0.00072 -0.00039 -0.00040 -0.00007 0.00076 0.00076 0.00098 0.00048 0.00048 0.00070 -0.00003 -0.00010 -0.00027 -0.00006 -0.00014 -0.00030 -0.00000 0.00003 -0.00001 -0.00000 0.00007 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00000 0.00000 0.00003 -0.00002 -0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00003 0.00005 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00004 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00006 0.00000 -0.00008 -0.00004 -0.00006 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00004 -0.00003 -0.00005 0.00007 0.00004 -0.00004 -0.00000 -0.00002 -0.00001 0.00005 0.00012 0.00006 0.00013 0.00007 0.00013 0.00000 -0.00002 -0.00008 -0.00012 -0.00002 -0.00006 0.00002 0.00005 -0.00006 -0.00003 0.00006 0.00007 0.00004 0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 -0.00006 0.00002 0.00002 -0.00005 -0.00006 -0.00011 -0.00013 -0.00015 -0.00016 -0.00006 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00028 -0.00000 0.00003 -0.00000 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00014 -0.00003 0.00001 0.00024 0.00000 0.00001 0.00008 -0.00000 -0.00000 -0.00001 0.00000 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00014 0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00002 -0.00010 -0.00001 -0.00002 -0.00017 -0.00003 0.00001 0.00018 0.00005 0.00005 0.00002 0.00002 0.00001 -0.00005 0.00002 0.00002 0.00013 -0.00030 -0.00010 0.00022 0.00002 0.00008 0.00002 0.00004 0.00005 -0.00015 -0.00003 0.00002 -0.00014 -0.00002 0.00001 -0.00002 0.00004 0.00008 -0.00000 0.00005 -0.00004 0.00001 -0.00007 0.00003 0.00005 0.00007 0.00008 0.00009 0.00005 0.00007 0.00007 0.00008 0.00000 0.00021 0.00007 0.00008 0.00013 0.00014 0.00010 0.00012 0.00004 0.00007 -0.00013 -0.00014 -0.00010 -0.00011 -0.00008 -0.00016 -0.00020 -0.00015 -0.00022 -0.00027 0.00004 0.00003 -0.00011 -0.00013 -0.00083 -0.00052 -0.00055 -0.00024 0.00070 0.00074 0.00094 0.00045 0.00049 0.00069 -0.00004 -0.00015 -0.00030 -0.00004 -0.00015 -0.00030 2.58377 2.75916 2.62716 2.84003 3.26322 1.91534 1.96590 2.96761 2.79001 1.85022 1.81770 1.84540 1.86050 3.48985 1.87040 1.81822 3.26044 3.37713 1.81905 3.40310 1.85034 3.23994 1.84195 1.82983 3.57531 1.82864 1.83519 1.86797 1.81878 1.90960 2.00542 1.90000 1.87649 1.87972 1.88876 2.15588 1.98760 2.00149 1.91438 1.95517 1.85477 1.87175 1.75940 2.05383 1.87631 1.85940 1.94771 2.15110 1.85429 2.10403 1.93923 1.97324 1.76927 1.81904 1.74630 1.90157 1.80070 1.68372 1.82305 2.11013 1.92520 2.03779 1.86837 2.95300 3.07496 2.93803 2.95534 2.82156 2.83490 2.95144 2.91200 2.95402 3.13604 3.13372 3.07681 3.13382 3.01609 3.10537 3.13586 3.16669 3.17055 2.28065 0.09191 -1.93988 0.78555 3.01095 -1.28328 0.94212 2.97616 -1.08163 -1.66852 2.19162 -1.46701 0.55604 0.78011 2.80316 1.06909 -0.93765 -1.12512 -3.13187 0.38864 -1.45059 2.41279 0.57356 -0.04520 1.90728 -2.24874 -2.01231 -0.05984 2.06732 1.25249 -0.62529 -2.93957 1.46582 -2.63168 -0.36949 1.38622 -2.63478 1.25478 2.99491 -1.00864 -0.88523 0.85490 3.13454 -0.75431 -2.60956 1.49496 1.07721 -0.77804 -2.95671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001772 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.546144e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3673 1.4601 1.3902 1.5029 1.7267 1.0136 1.0403 1.5704 1.4764 0.9791 0.9619 0.9765 0.9845 1.8468 0.9898 0.9622 1.7252 1.7871 0.9626 1.8008 0.9792 1.7145 0.9747 0.9683 1.8919 0.9677 0.9711 0.9885 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.4118 114.903 108.86 107.5151 107.7002 108.2185 123.531 113.8788 114.676 109.6869 112.0215 106.2688 107.2444 100.805 117.6819 107.5047 106.5367 111.6052 123.2507 106.242 120.5415 111.1066 113.0559 101.3705 104.2225 100.0549 108.9549 103.1712 96.4692 104.4453 120.9184 110.3117 116.7444 107.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 3 10 12 10 16 20 18 5 5 3 10 12 10 16 20 6 7 8 11 13 14 19 21 27 6 7 8 11 13 14 19 21 12 10 16 26 20 23 18 26 26 12 10 16 26 20 23 18 26 21 8 10 3 1 1 10 1 1 21 8 10 3 1 1 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.1902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1816 168.3344 169.3257 161.6722 162.4295 169.1036 166.8536 169.2542 179.6814 179.5499 176.2862 179.5498 172.8091 177.9219 179.6741 181.4373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 11 21 28 11 21 28 11 27 28 11 27 130.6699 5.2631 -111.1507 45.0044 172.5095 -73.5297 53.9753 170.5176 -61.9773 -95.5991 125.5586 -84.0572 31.8541 44.6899 160.6013 61.2489 -53.7305 -64.4671 -179.4465 22.2745 -83.1049 138.2485 32.8691 -2.5849 109.2881 -128.8319 -115.2888 -3.4157 118.4643 71.7601 -35.8283 -168.4187 83.9929 -150.7363 -21.1406 79.4559 -150.9484 71.8536 171.5535 -57.8448 -50.7455 48.9544 179.5561 -43.2165 -149.5083 85.6719 61.722 -44.5697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0297266169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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1.460080 2.308298 0.000000 1.390204 2.324408 2.299190 0.000000 1.502904 2.335948 2.392673 2.344743 0.000000 2.125858 2.526689 2.760202 3.244886 1.013555 0.000000 2.155545 3.263971 2.636568 2.662719 1.040292 1.679258 0.000000 2.810421 3.792222 1.726673 2.837381 3.721601 4.287152 3.587653 0.000000 6.044378 7.254943 5.015037 6.015792 6.162584 6.601214 5.415946 3.822978 0.000000 3.387093 4.634526 3.457534 3.563128 2.515364 3.027924 1.476446 3.806808 4.478777 0.000000 3.793359 5.006662 3.505173 4.161364 3.015312 3.312170 2.052984 3.758230 3.905461 0.976537 0.000000 3.446320 3.490582 3.686989 4.716106 2.572987 1.570394 3.017899 5.263123 7.263370 4.069181 4.048786 0.000000 3.504842 3.679928 3.336619 4.813786 2.863722 2.007135 3.146682 4.801900 6.623945 4.012446 3.781135 0.989785 0.000000 3.431989 4.773393 3.451014 3.255236 2.929694 3.647974 1.990886 3.401983 4.051524 0.984528 1.578908 4.843858 4.746602 0.000000 3.812925 3.497291 4.124653 5.127795 3.172972 2.189922 3.805929 5.791205 8.062445 4.968829 4.981443 0.962156 1.574265 5.696992 0.000000 3.699540 4.732403 2.691671 3.493976 4.515868 5.132720 4.225402 0.979100 3.195516 4.140900 4.038947 6.118439 5.623319 3.573155 6.699320 0.000000 4.194104 5.052065 3.210202 3.897299 5.214256 5.830366 5.043431 1.556196 3.799261 5.066631 4.995780 6.804964 6.304289 4.471178 7.301129 0.962598 0.000000 5.411646 6.555248 4.275360 5.561954 5.564013 5.918009 4.899268 3.225163 0.961886 4.143240 3.495417 6.486952 5.794563 3.845652 7.249622 2.768487 3.435853 0.000000 4.776034 5.898582 3.622699 4.828810 5.151470 5.598060 4.594465 2.345193 1.552686 4.045762 3.570493 6.314565 5.666433 3.626085 7.022654 1.800797 2.463813 0.979160 0.000000 3.718646 4.170369 2.857843 4.898231 3.523034 3.063786 3.525544 3.872395 5.318972 3.994935 3.466652 2.678041 1.725225 4.530501 3.199757 4.563147 5.215767 4.413408 4.334228 0.000000 4.021216 4.730589 3.122184 5.033977 3.670085 3.354834 3.387683 3.814762 4.580511 3.488229 2.788775 3.157254 2.289896 4.026678 3.856653 4.351585 5.107791 3.718615 3.801622 0.974722 0.000000 2.993388 3.481019 1.959550 4.131277 3.144401 2.895544 3.242895 3.021436 5.069297 3.845447 3.454991 2.937789 2.138392 4.210995 3.405648 3.791854 4.385367 4.161078 3.875514 0.968303 1.533449 0.000000 3.680073 4.990080 3.678749 2.892404 3.837901 4.748821 3.223304 2.998301 4.063257 2.741441 3.228483 6.117249 5.996196 1.787100 6.853795 2.877851 3.554223 4.039750 3.508926 5.592580 5.204323 5.015139 0.000000 3.113051 4.335472 3.424480 2.095946 3.415532 4.398268 3.023715 3.031974 4.896464 2.979123 3.625790 5.873891 5.863830 2.175770 6.525175 3.138417 3.704080 4.758606 4.129089 5.656337 5.420765 5.005809 0.967675 0.000000 3.661683 4.936258 3.324238 2.979408 4.091330 4.940428 3.562357 2.255750 3.504939 3.173131 3.431024 6.218672 5.963858 2.294409 6.920414 1.956927 2.613080 3.426526 2.750074 5.316944 4.954143 4.663537 0.971138 1.519134 0.000000 4.778148 5.837829 3.966141 5.387986 4.259882 4.265925 3.529091 4.035690 3.303290 2.812269 1.846826 4.463347 3.824050 3.218923 5.331569 4.213917 5.105342 2.691721 3.125073 2.849504 1.891872 3.114593 4.504194 5.019808 4.350560 0.000000 4.963914 6.081283 3.981829 5.414512 4.704704 4.855535 3.975073 3.634926 2.353897 3.188239 2.301884 5.203253 4.521579 3.303888 6.034918 3.612473 4.464019 1.714504 2.259944 3.308756 2.419629 3.364965 4.240571 4.860251 3.922648 0.988487 0.000000 5.680371 6.708580 4.906926 6.304842 5.038214 4.955938 4.279527 4.976138 3.682254 3.449988 2.482682 4.964855 4.334301 3.919148 5.833855 5.095523 5.973424 3.203460 3.828224 3.445244 2.478773 3.888768 5.280031 5.850104 5.177523 0.962460 1.568849 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.533,-1.074,-.2535;2.7305,-1.1439,-.9096;.5356,-.4634,-1.1276;1.0254,-2.2969,.1703;1.6895,-.1878,.9502;2.1945,.6712,.7644;.8025,.028,1.449;-1.029,-1.1383,-1.407;-4.3227,.4244,-.2562;-.5051,.2912,2.0821;-.974,1.0356,1.6582;2.7161,2.1009,.377;1.9999,2.3996,-.2373;-1.0491,-.5166,1.9376;3.5495,2.1584,-.1003;-1.9691,-1.4114,-1.3971;-2.0918,-1.9987,-2.1499;-3.5386,.7603,-.7008;-3.0592,-.0233,-1.0397;.5363,2.3944,-1.1508;-.2587,2.5094,-.5987;.4943,1.4709,-1.4388;-1.6012,-2.1181,1.3683;-.748,-2.5607,1.2558;-1.9284,-2.0336,.4578;-1.7384,2.3115,.5634;-2.4732,1.835,.1052;-2.1116,3.119,.9308; 0.6339398 0.4882873 0.3762981 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 -1.94132732e+00 5.41944194e-01 -4.95966131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000406044 -0.002772215 0.002989832 0.003923827 0.002388712 0.006302246 -0.008019099 0.004161643 -0.002378789 0.000991272 -0.004062377 -0.007406037 -0.002064257 -0.001684824 0.001668298 0.001957034 -0.000679958 -0.003222063 0.003211003 0.002384830 0.001893266 0.002185528 0.000526504 0.003020356 -0.001020979 -0.001489196 -0.003269898 -0.000912858 -0.002044965 0.000039977 -0.001864337 0.000890572 -0.000472289 -0.001091985 -0.001303230 0.000739066 -0.000514281 0.001237174 0.000694396 -0.000796967 -0.000364124 -0.001467478 0.001320760 0.001274659 0.002806690 -0.003107236 -0.002500565 -0.001193634 0.001928608 0.002006196 -0.001725218 -0.001354362 0.001005868 0.001982310 0.003368774 0.000497653 -0.000928062 -0.001104549 -0.000698805 0.003181773 -0.001639803 -0.000907263 -0.002568939 0.003918608 0.001334862 -0.003049465 -0.002847514 -0.001892862 0.000285599 0.004329108 -0.000522464 0.000791252 0.000420578 0.003658812 -0.001132805 0.002871415 -0.000540035 0.002913175 -0.001053901 0.000647971 -0.001011800 -0.003440430 -0.000552574 0.000518240 0.008019099 0.002470787 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512540541486 -936.512540691898 -0.000000150412 -936.512540692574 -0.000000000676 -936.512540693427 -0.000000000853 -936.512540693520 -0.000000000093 -936.512540694 5 9.336486974534e+02 -4.123432949505e+03 1.301968019266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18470.200S Fri May 5 10:28:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.877749 -0.315601 -0.422655 -0.356781 -0.890615 0.533752 0.546956 0.288036 0.263814 -0.719026 0.371595 -0.684781 0.398151 0.388284 0.280166 -0.659795 0.306216 -0.619999 0.369310 -0.540121 0.346057 0.246810 -0.593386 0.271459 0.345131 -0.776809 0.448940 0.297144 -0.00000 -24.66711 -24.65246 -24.64365 -19.17312 -19.17234 -19.16179 -19.15739 -19.14653 -19.13744 -19.13519 -19.13219 -6.87502 -1.21299 -1.17087 -1.16642 -1.07447 -1.06405 -1.05466 -1.04095 -1.03839 -1.03034 -1.01855 -1.01769 -0.60334 -0.59583 -0.58620 -0.57822 -0.56934 -0.56152 -0.55622 -0.54950 -0.54287 -0.53199 -0.51721 -0.50214 -0.46765 -0.45321 -0.44920 -0.43613 -0.42979 -0.41924 -0.41663 -0.40989 -0.40550 -0.40275 -0.39126 -0.38592 -0.37908 -0.37645 -0.36606 -0.35980 -0.35043 -0.34531 -0.34129 -0.32849 -0.32633 -0.02709 0.00215 0.00920 0.03005 0.03066 0.05136 0.06146 0.07521 0.08168 0.09248 0.09647 0.10563 0.11392 0.12175 0.12537 0.13465 0.13674 0.14463 0.14780 0.16012 0.16303 0.16737 0.17162 0.17688 0.18657 0.19459 0.19650 0.20750 0.20964 0.21437 0.21715 0.21999 0.22906 0.23594 0.23706 0.23917 0.25080 0.25741 0.25801 0.26277 0.26505 0.27224 0.27284 0.27952 0.28617 0.28918 0.29575 0.29953 0.31033 0.31375 0.31472 0.32467 0.34215 0.35371 0.36281 0.37207 0.37839 0.39451 0.39713 0.42592 0.43799 0.44348 0.45426 0.46323 0.46898 0.47966 0.49036 0.49950 0.50943 0.51279 0.52780 0.53725 0.54272 0.54778 0.55491 0.55773 0.57481 0.58583 0.59025 0.59335 0.60614 0.61650 0.62295 0.64785 0.65469 0.68394 0.69770 0.77842 0.91142 0.92532 0.93454 0.95339 0.96922 0.97132 0.97860 0.98515 0.99197 1.00256 1.00855 1.01907 1.02619 1.02938 1.03991 1.05218 1.05670 1.06018 1.06429 1.06774 1.08060 1.09117 1.10413 1.11901 1.15433 1.17391 1.20704 1.23335 1.24712 1.25459 1.26405 1.27332 1.27942 1.30218 1.30768 1.30986 1.33160 1.33771 1.34015 1.35422 1.36094 1.37489 1.38621 1.39486 1.40038 1.41564 1.43087 1.43578 1.43721 1.44595 1.46125 1.47018 1.47519 1.49866 1.50129 1.51688 1.53403 1.54254 1.56214 1.56313 1.57005 1.59256 1.61342 1.61993 1.63136 1.66189 1.66730 1.67649 1.68829 1.71566 1.73472 1.74578 1.75927 1.77249 1.80224 1.82811 1.86144 1.96660 1.98941 1.99670 2.00682 2.01164 2.03860 2.06604 2.08696 2.09601 2.16141 2.19094 2.20631 2.22922 2.26130 2.27925 2.28491 2.29835 2.31019 2.34590 2.37258 2.39667 2.41550 2.43819 2.46119 2.49872 2.51946 2.58135 2.59499 2.62045 2.65701 2.67829 2.68803 2.69969 2.71100 2.72511 2.78581 2.81517 2.83812 2.89297 3.05664 3.06624 3.08718 3.09685 3.10136 3.11438 3.11597 3.11770 3.12322 3.13772 3.16096 3.16894 3.17820 3.21672 3.24350 3.27031 3.27526 3.28363 3.29389 3.30677 3.31478 3.33384 3.35059 3.44355 3.64184 3.65974 3.67515 3.68189 3.69548 3.71422 3.72352 3.77845 3.79991 3.80459 3.80814 3.81480 3.82453 3.83856 3.86926 3.87193 3.87575 3.87993 3.89618 3.90241 3.91545 3.92207 3.93728 3.94444 3.98758 4.07234 4.24328 4.25191 4.38474 4.63054 4.65990 4.95609 4.97387 4.98459 4.99499 5.00301 5.02816 5.05056 5.08115 5.32244 5.34967 5.36669 5.38683 5.40053 5.42043 5.45782 5.52881 5.61214 5.62967 5.63302 5.63795 5.65854 5.66401 5.71282 5.78903 6.32672 6.33234 6.37723 6.40645 6.43897 6.45420 6.55498 6.61496 6.67196 14.55681 49.84754 49.85787 49.87775 49.89257 49.90831 49.91524 49.93109 49.96032 66.83057 66.84106 66.85061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.890326 -0.292458 -0.446586 -0.369774 -0.848302 0.521864 0.526785 0.289635 0.270321 -0.709911 0.378941 -0.665222 0.372172 0.371264 0.280476 -0.651411 0.307251 -0.646450 0.381270 -0.551667 0.346276 0.252161 -0.584698 0.276710 0.329332 -0.764474 0.434000 0.302169 -0.00000 -1.78364374e+00 6.72612585e-01 -5.62308225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5336 1.7096 -1.4292 5.0516 -62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591 9.6052 -1.5173 -8.0879 4.4105 1.8484 9.2591 -37.4547 11.2360 -30.3075 -24.5832 32.0494 -1.2485 -5.2808 -17.3538 0.7041 -36.9976 -1377.1763 -1191.3178 -621.5207 94.5959 -45.8904 -70.0820 93.2920 30.6376 50.5941 -456.0072 -416.6557 -305.6700 39.9168 -4.3406 3.7882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5125407 7.54E-9 5.739E-6 0.2185555,-8.5885378,8.3699823,3.7272277,1.4327121,-4.0453008 C01 [X(B1F3H16O8)] -1.4416093 0.7559952 -1.1402706 0.000014818 -0.000008209 0.000001322 -0.000003172 0.000001843 0.000000502 -0.000008203 0.000008548 0.000009259 -0.000002477 0.000001769 0.000001081 -0.000000650 0.000007420 0.000000865 -0.000004759 -0.000000463 0.000002968 -0.000001995 -0.000002936 0.000000525 -0.000005187 0.000003114 -0.000010413 0.000003353 0.000001294 -0.000005118 0.000019104 -0.000009634 0.000012838 -0.000010628 0.000005334 -0.000004493 -0.000006219 -0.000001027 -0.000004040 -0.000001114 -0.000004875 0.000006215 -0.000005936 0.000001955 -0.000009606 0.000001175 0.000000661 0.000000114 0.000006627 -0.000001777 0.000006287 -0.000002332 0.000000940 -0.000002552 -0.000006403 -0.000004561 0.000002249 0.000004816 0.000000330 0.000000597 0.000000390 0.000000181 -0.000006403 -0.000000448 -0.000001826 0.000000927 -0.000004140 0.000000716 0.000000406 0.000007501 -0.000004841 0.000010588 -0.000005339 0.000002638 -0.000003528 0.000004656 0.000007718 -0.000005799 0.000011921 0.000003082 0.000002999 -0.000003878 0.000001661 -0.000002265 -0.000001480 -0.000009053 -0.000005529 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7454,-.0624,.6245;2.6096,.5205,1.5091;.8609,.9567,.067;2.3519,-.7181,-.4408;.8912,-1.0549,1.3621;.5276,-.7088,2.2427;.1173,-1.4643,.8001;.5658,1.1421,-1.6242;-2.7794,.4686,-3.3478;-.9595,-1.9797,-.0686;-1.7384,-1.3906,-.0749;-.2434,-.0452,3.439;-.7694,.6439,2.9614;-.5947,-1.9909,-.9829;.2772,.4033,4.1125;.2481,1.1079,-2.5496;.7946,1.7225,-3.0499;-2.5157,.9461,-2.5555;-1.5508,1.0932,-2.6329;-1.4188,1.5872,1.671;-2.0701,1.101,1.133;-.6482,1.6735,1.0911;.4829,-1.7559,-2.3891;1.3435,-1.7707,-1.9468;.407,-.8372,-2.6946;-2.9793,-.0229,-.0874;-2.9266,.3495,-1.0015;-3.9085,-.1966,.0934; Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-BF3/ CONF14 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7454,-.0624,.6245;2.6096,.5205,1.5091;.8609,.9567,.067;2.3519,-.7181,-.4408;.8912,-1.0549,1.3621;.5276,-.7088,2.2427;.1173,-1.4643,.8001;.5658,1.1421,-1.6242;-2.7794,.4686,-3.3478;-.9595,-1.9797,-.0686;-1.7384,-1.3906,-.0749;-.2434,-.0452,3.439;-.7694,.6439,2.9614;-.5947,-1.9909,-.9829;.2772,.4033,4.1125;.2481,1.1079,-2.5496;.7946,1.7225,-3.0499;-2.5157,.9461,-2.5555;-1.5508,1.0932,-2.6329;-1.4188,1.5872,1.671;-2.0701,1.101,1.133;-.6482,1.6735,1.0911;.4829,-1.7559,-2.3891;1.3435,-1.7707,-1.9468;.407,-.8372,-2.6946;-2.9793,-.0229,-.0874;-2.9266,.3495,-1.0015;-3.9085,-.1966,.0934; Optimization 8h2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 20 20 21 23 23 26 26 2 3 4 5 8 6 7 12 10 16 18 11 14 26 13 15 20 23 17 19 19 27 21 22 26 24 25 27 28 1.3673 1.4601 1.3902 1.5029 1.7267 1.0136 1.0403 1.5704 1.4764 0.9791 0.9619 0.9765 0.9845 1.8468 0.9898 0.9622 1.7252 1.7871 0.9626 1.8008 0.9792 1.7145 0.9747 0.9683 1.8919 0.9677 0.9711 0.9885 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 24 11 11 11 21 21 27 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 8 6 7 7 11 14 14 13 15 15 17 19 19 19 27 27 21 22 22 24 25 25 21 27 28 27 28 28 109.4118 114.903 108.86 107.5151 107.7002 108.2185 123.531 113.8788 114.676 109.6869 112.0215 106.2688 107.2444 100.805 117.6819 107.5047 106.5367 111.6052 123.2507 106.242 120.5415 111.1066 113.0559 101.3705 104.2225 100.0549 108.9549 103.1712 96.4692 104.4453 120.9184 110.3117 116.7444 107.0485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 3 10 12 10 16 20 18 5 5 3 10 12 10 16 20 18 6 7 8 11 13 14 19 21 27 6 7 8 11 13 14 19 21 27 12 10 16 26 20 23 18 26 26 12 10 16 26 20 23 18 26 26 21 8 10 3 1 1 10 1 1 21 8 10 3 1 1 10 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.1902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1816 168.3344 169.3257 161.6722 162.4295 169.1036 166.8536 169.2542 179.6814 179.5499 176.2862 179.5498 172.8091 177.9219 179.6741 181.4373 181.6632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 11 11 7 7 7 14 14 14 6 6 15 15 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 3 3 3 5 5 5 5 5 5 16 16 10 10 10 10 12 12 12 12 23 23 23 23 26 26 26 26 26 26 20 20 20 20 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 8 8 8 6 7 6 7 6 7 17 19 11 14 11 14 13 15 13 15 24 25 24 25 21 27 28 21 27 28 21 22 21 22 9 27 9 27 11 21 28 11 21 28 11 27 28 11 27 28 130.6699 5.2631 -111.1507 45.0044 172.5095 -73.5297 53.9753 170.5176 -61.9773 -95.5991 125.5586 -84.0572 31.8541 44.6899 160.6013 61.2489 -53.7305 -64.4671 -179.4465 22.2745 -83.1049 138.2485 32.8691 -2.5849 109.2881 -128.8319 -115.2888 -3.4157 118.4643 71.7601 -35.8283 -168.4187 83.9929 -150.7363 -21.1406 79.4559 -150.9484 71.8536 171.5535 -57.8448 -50.7455 48.9544 179.5561 -43.2165 -149.5083 85.6719 61.722 -44.5697 -169.3895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00143 0.00179 0.00211 0.00266 0.00325 0.00337 0.00384 0.00429 0.00554 0.00678 0.00703 0.00762 0.00833 0.00953 0.00983 0.01055 0.01100 0.01179 0.01272 0.01306 0.01370 0.01459 0.01528 0.01570 0.01694 0.01770 0.01799 0.01867 0.02002 0.02158 0.02278 0.02383 0.02454 0.02616 0.02879 0.03125 0.03600 0.03934 0.04185 0.04662 0.04912 0.05671 0.06011 0.06284 0.06655 0.07491 0.07937 0.08376 0.08685 0.09319 0.10073 0.12061 0.12483 0.13098 0.16303 0.21929 0.26007 0.28713 0.30847 0.35797 0.37630 0.41441 0.42727 0.44312 0.45228 0.46861 0.47579 0.48230 0.48785 0.49594 0.51207 0.51736 0.53870 0.53884 0.53980 0.54050 0.58980 Angle between quadratic step and forces= 75.64 degrees. 1 2 0.00068118 0.00000049 0.00000039 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.58377 2.75915 2.62711 2.84008 3.26294 1.91534 1.96587 2.96762 2.79008 1.85023 1.81770 1.84539 1.86049 3.49000 1.87042 1.81821 3.26020 3.37713 1.81905 3.40301 1.85034 3.23994 1.84196 1.82983 3.57512 1.82864 1.83519 1.86797 1.81879 1.90960 2.00544 1.89996 1.87649 1.87972 1.88877 2.15602 1.98756 2.00147 1.91440 1.95514 1.85474 1.87177 1.75938 2.05394 1.87631 1.85942 1.94788 2.15113 1.85427 2.10385 1.93918 1.97320 1.76925 1.81903 1.74629 1.90162 1.80068 1.68370 1.82291 2.11042 1.92530 2.03757 1.86835 2.95293 3.07495 2.93799 2.95529 2.82171 2.83493 2.95141 2.91215 2.95404 3.13603 3.13374 3.07677 3.13374 3.01609 3.10532 3.13590 3.16668 3.17062 2.28062 0.09186 -1.93995 0.78548 3.01086 -1.28334 0.94205 2.97609 -1.08171 -1.66852 2.19141 -1.46707 0.55596 0.77999 2.80302 1.06900 -0.93777 -1.12516 -3.13193 0.38876 -1.45045 2.41289 0.57367 -0.04512 1.90744 -2.24854 -2.01217 -0.05962 2.06759 1.25245 -0.62532 -2.93946 1.46595 -2.63085 -0.36897 1.38677 -2.63455 1.25408 2.99417 -1.00958 -0.88568 0.85442 3.13385 -0.75427 -2.60941 1.49526 1.07725 -0.77789 -2.95640 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00027 0.00051 -0.00103 -0.00016 0.00050 -0.00005 0.00020 -0.00001 -0.00013 0.00018 -0.00013 -0.00014 0.00017 -0.00030 -0.00012 0.00013 0.00009 -0.00013 0.00015 -0.00004 0.00003 -0.00013 0.00019 -0.00022 -0.00006 -0.00005 -0.00005 0.00011 0.00029 0.00012 0.00029 0.00013 0.00030 0.00004 0.00067 0.00021 -0.00000 0.00036 0.00015 0.00003 0.00022 -0.00018 0.00001 -0.00022 -0.00018 -0.00050 -0.00046 -0.00026 -0.00026 -0.00056 -0.00032 -0.00031 -0.00061 -0.00006 -0.00003 -0.00052 -0.00049 -0.00242 -0.00143 -0.00173 -0.00074 0.00169 0.00211 0.00255 0.00108 0.00150 0.00195 0.00008 -0.00051 -0.00075 0.00003 -0.00056 -0.00080 -0.00000 0.00005 0.00001 -0.00003 0.00053 0.00001 0.00006 -0.00006 -0.00020 -0.00003 -0.00000 0.00005 0.00002 -0.00040 -0.00002 0.00001 0.00024 -0.00007 0.00000 -0.00003 0.00001 0.00004 -0.00001 -0.00000 0.00018 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00032 0.00008 0.00003 0.00005 -0.00021 0.00012 -0.00014 -0.00002 -0.00034 -0.00003 0.00001 -0.00032 -0.00026 0.00002 0.00069 -0.00006 -0.00010 0.00006 -0.00001 -0.00007 0.00013 -0.00002 0.00027 0.00051 -0.00103 -0.00016 0.00050 -0.00005 0.00020 -0.00001 -0.00013 0.00018 -0.00013 -0.00014 0.00017 -0.00030 -0.00012 0.00013 0.00009 -0.00013 0.00015 -0.00004 0.00003 -0.00013 0.00019 -0.00022 -0.00006 -0.00005 -0.00005 0.00011 0.00029 0.00012 0.00029 0.00013 0.00030 0.00004 0.00067 0.00021 -0.00000 0.00036 0.00015 0.00003 0.00022 -0.00018 0.00001 -0.00022 -0.00018 -0.00050 -0.00046 -0.00027 -0.00026 -0.00056 -0.00032 -0.00031 -0.00061 -0.00006 -0.00003 -0.00052 -0.00049 -0.00242 -0.00143 -0.00173 -0.00074 0.00169 0.00211 0.00255 0.00108 0.00150 0.00195 0.00008 -0.00051 -0.00075 0.00003 -0.00056 -0.00080 2.58376 2.75920 2.62711 2.84005 3.26347 1.91535 1.96592 2.96756 2.78988 1.85020 1.81770 1.84544 1.86051 3.48960 1.87040 1.81822 3.26045 3.37706 1.81905 3.40298 1.85036 3.23998 1.84194 1.82983 3.57530 1.82863 1.83520 1.86797 1.81879 1.90958 2.00544 1.89999 1.87649 1.87972 1.88877 2.15571 1.98764 2.00151 1.91445 1.95493 1.85486 1.87163 1.75935 2.05360 1.87628 1.85943 1.94756 2.15087 1.85430 2.10454 1.93912 1.97310 1.76931 1.81901 1.74622 1.90176 1.80066 1.68398 1.82342 2.10939 1.92514 2.03807 1.86830 2.95313 3.07494 2.93786 2.95547 2.82158 2.83479 2.95159 2.91184 2.95392 3.13616 3.13382 3.07664 3.13389 3.01604 3.10535 3.13578 3.16687 3.17040 2.28056 0.09180 -1.93999 0.78558 3.01114 -1.28322 0.94234 2.97622 -1.08140 -1.66848 2.19208 -1.46686 0.55596 0.78035 2.80317 1.06902 -0.93755 -1.12534 -3.13192 0.38854 -1.45064 2.41239 0.57322 -0.04538 1.90718 -2.24910 -2.01249 -0.05993 2.06698 1.25239 -0.62535 -2.93998 1.46546 -2.63326 -0.37040 1.38503 -2.63529 1.25577 2.99628 -1.00703 -0.88459 0.85592 3.13580 -0.75419 -2.60992 1.49451 1.07728 -0.77845 -2.95721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.005213 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.493946e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.3337425707 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0300504786 0.000000 1.367270 0.000000 1.460080 2.308298 0.000000 1.390204 2.324408 2.299190 0.000000 1.502904 2.335948 2.392673 2.344743 0.000000 2.125858 2.526689 2.760202 3.244886 1.013555 0.000000 2.155545 3.263971 2.636568 2.662719 1.040292 1.679258 0.000000 2.810421 3.792222 1.726673 2.837381 3.721601 4.287152 3.587653 0.000000 6.044378 7.254943 5.015037 6.015792 6.162584 6.601214 5.415946 3.822978 0.000000 3.387093 4.634526 3.457534 3.563128 2.515364 3.027924 1.476446 3.806808 4.478777 0.000000 3.793359 5.006662 3.505173 4.161364 3.015312 3.312170 2.052984 3.758230 3.905461 0.976537 0.000000 3.446320 3.490582 3.686989 4.716106 2.572987 1.570394 3.017899 5.263123 7.263370 4.069181 4.048786 0.000000 3.504842 3.679928 3.336619 4.813786 2.863722 2.007135 3.146682 4.801900 6.623945 4.012446 3.781135 0.989785 0.000000 3.431989 4.773393 3.451014 3.255236 2.929694 3.647974 1.990886 3.401983 4.051524 0.984528 1.578908 4.843858 4.746602 0.000000 3.812925 3.497291 4.124653 5.127795 3.172972 2.189922 3.805929 5.791205 8.062445 4.968829 4.981443 0.962156 1.574265 5.696992 0.000000 3.699540 4.732403 2.691671 3.493976 4.515868 5.132720 4.225402 0.979100 3.195516 4.140900 4.038947 6.118439 5.623319 3.573155 6.699320 0.000000 4.194104 5.052065 3.210202 3.897299 5.214256 5.830366 5.043431 1.556196 3.799261 5.066631 4.995780 6.804964 6.304289 4.471178 7.301129 0.962598 0.000000 5.411646 6.555248 4.275360 5.561954 5.564013 5.918009 4.899268 3.225163 0.961886 4.143240 3.495417 6.486952 5.794563 3.845652 7.249622 2.768487 3.435853 0.000000 4.776034 5.898582 3.622699 4.828810 5.151470 5.598060 4.594465 2.345193 1.552686 4.045762 3.570493 6.314565 5.666433 3.626085 7.022654 1.800797 2.463813 0.979160 0.000000 3.718646 4.170369 2.857843 4.898231 3.523034 3.063786 3.525544 3.872395 5.318972 3.994935 3.466652 2.678041 1.725225 4.530501 3.199757 4.563147 5.215767 4.413408 4.334228 0.000000 4.021216 4.730589 3.122184 5.033977 3.670085 3.354834 3.387683 3.814762 4.580511 3.488229 2.788775 3.157254 2.289896 4.026678 3.856653 4.351585 5.107791 3.718615 3.801622 0.974722 0.000000 2.993388 3.481019 1.959550 4.131277 3.144401 2.895544 3.242895 3.021436 5.069297 3.845447 3.454991 2.937789 2.138392 4.210995 3.405648 3.791854 4.385367 4.161078 3.875514 0.968303 1.533449 0.000000 3.680073 4.990080 3.678749 2.892404 3.837901 4.748821 3.223304 2.998301 4.063257 2.741441 3.228483 6.117249 5.996196 1.787100 6.853795 2.877851 3.554223 4.039750 3.508926 5.592580 5.204323 5.015139 0.000000 3.113051 4.335472 3.424480 2.095946 3.415532 4.398268 3.023715 3.031974 4.896464 2.979123 3.625790 5.873891 5.863830 2.175770 6.525175 3.138417 3.704080 4.758606 4.129089 5.656337 5.420765 5.005809 0.967675 0.000000 3.661683 4.936258 3.324238 2.979408 4.091330 4.940428 3.562357 2.255750 3.504939 3.173131 3.431024 6.218672 5.963858 2.294409 6.920414 1.956927 2.613080 3.426526 2.750074 5.316944 4.954143 4.663537 0.971138 1.519134 0.000000 4.778148 5.837829 3.966141 5.387986 4.259882 4.265925 3.529091 4.035690 3.303290 2.812269 1.846826 4.463347 3.824050 3.218923 5.331569 4.213917 5.105342 2.691721 3.125073 2.849504 1.891872 3.114593 4.504194 5.019808 4.350560 0.000000 4.963914 6.081283 3.981829 5.414512 4.704704 4.855535 3.975073 3.634926 2.353897 3.188239 2.301884 5.203253 4.521579 3.303888 6.034918 3.612473 4.464019 1.714504 2.259944 3.308756 2.419629 3.364965 4.240571 4.860251 3.922648 0.988487 0.000000 5.680371 6.708580 4.906926 6.304842 5.038214 4.955938 4.279527 4.976138 3.682254 3.449988 2.482682 4.964855 4.334301 3.919148 5.833855 5.095523 5.973424 3.203460 3.828224 3.445244 2.478773 3.888768 5.280031 5.850104 5.177523 0.962460 1.568849 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.533,-1.074,-.2535;2.7305,-1.1439,-.9096;.5356,-.4634,-1.1276;1.0254,-2.2969,.1703;1.6895,-.1878,.9502;2.1945,.6712,.7644;.8025,.028,1.449;-1.029,-1.1383,-1.407;-4.3227,.4244,-.2562;-.5051,.2912,2.0821;-.974,1.0356,1.6582;2.7161,2.1009,.377;1.9999,2.3996,-.2373;-1.0491,-.5166,1.9376;3.5495,2.1584,-.1003;-1.9691,-1.4114,-1.3971;-2.0918,-1.9987,-2.1499;-3.5386,.7603,-.7008;-3.0592,-.0233,-1.0397;.5363,2.3944,-1.1508;-.2587,2.5094,-.5987;.4943,1.4709,-1.4388;-1.6012,-2.1181,1.3683;-.748,-2.5607,1.2558;-1.9284,-2.0336,.4578;-1.7384,2.3115,.5634;-2.4732,1.835,.1052;-2.1116,3.119,.9308; 0.6339398 0.4882873 0.3762981 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512540693517 -936.512540694 1 9.336486824272e+02 -4.123432941115e+03 1.301968025902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.76% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.05D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.33D+00 1.82D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.85D-02 1.98D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.10D-04 1.02D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-07 3.34D-05. 60 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.57D-10 9.24D-07. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.21D-13 2.45D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.08D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.763 2.080 85.366 -0.799 0.988 75.871 104.279 1.209 99.765 -2.029 1.707 92.985 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7246S Fri May 5 10:43:35 2023 -24.66711 -24.65246 -24.64365 -19.17312 -19.17234 -19.16179 -19.15739 -19.14653 -19.13744 -19.13519 -19.13219 -6.87502 -1.21298 -1.17087 -1.16642 -1.07447 -1.06405 -1.05466 -1.04095 -1.03839 -1.03034 -1.01855 -1.01769 -0.60334 -0.59583 -0.58620 -0.57822 -0.56934 -0.56152 -0.55622 -0.54950 -0.54287 -0.53199 -0.51721 -0.50214 -0.46765 -0.45321 -0.44920 -0.43613 -0.42979 -0.41924 -0.41663 -0.40989 -0.40550 -0.40275 -0.39126 -0.38592 -0.37908 -0.37645 -0.36606 -0.35981 -0.35043 -0.34531 -0.34129 -0.32849 -0.32633 -0.02709 0.00215 0.00920 0.03005 0.03066 0.05136 0.06146 0.07521 0.08168 0.09248 0.09647 0.10563 0.11392 0.12175 0.12537 0.13465 0.13674 0.14463 0.14780 0.16012 0.16303 0.16737 0.17162 0.17688 0.18657 0.19459 0.19650 0.20750 0.20964 0.21437 0.21715 0.21999 0.22906 0.23594 0.23706 0.23917 0.25080 0.25741 0.25801 0.26277 0.26505 0.27224 0.27284 0.27952 0.28617 0.28918 0.29575 0.29953 0.31033 0.31375 0.31472 0.32467 0.34215 0.35371 0.36281 0.37207 0.37839 0.39451 0.39713 0.42592 0.43799 0.44348 0.45426 0.46323 0.46898 0.47966 0.49036 0.49950 0.50943 0.51279 0.52780 0.53725 0.54272 0.54778 0.55491 0.55773 0.57481 0.58583 0.59025 0.59335 0.60614 0.61650 0.62295 0.64785 0.65469 0.68394 0.69770 0.77842 0.91142 0.92532 0.93454 0.95339 0.96922 0.97132 0.97860 0.98515 0.99197 1.00256 1.00855 1.01907 1.02619 1.02938 1.03991 1.05218 1.05670 1.06018 1.06429 1.06774 1.08060 1.09117 1.10413 1.11901 1.15433 1.17391 1.20704 1.23335 1.24712 1.25459 1.26405 1.27332 1.27942 1.30218 1.30768 1.30986 1.33160 1.33771 1.34015 1.35422 1.36094 1.37489 1.38621 1.39486 1.40038 1.41564 1.43087 1.43578 1.43721 1.44595 1.46125 1.47018 1.47519 1.49866 1.50129 1.51688 1.53403 1.54254 1.56214 1.56313 1.57005 1.59256 1.61342 1.61993 1.63136 1.66189 1.66730 1.67649 1.68829 1.71566 1.73472 1.74578 1.75927 1.77249 1.80224 1.82811 1.86144 1.96660 1.98941 1.99670 2.00682 2.01164 2.03860 2.06604 2.08696 2.09601 2.16141 2.19094 2.20631 2.22922 2.26130 2.27925 2.28491 2.29835 2.31019 2.34590 2.37258 2.39667 2.41550 2.43819 2.46119 2.49872 2.51946 2.58135 2.59499 2.62045 2.65701 2.67829 2.68803 2.69969 2.71100 2.72511 2.78581 2.81517 2.83812 2.89297 3.05664 3.06624 3.08718 3.09685 3.10136 3.11438 3.11597 3.11770 3.12322 3.13772 3.16096 3.16894 3.17820 3.21672 3.24350 3.27031 3.27526 3.28363 3.29389 3.30677 3.31478 3.33384 3.35059 3.44355 3.64184 3.65974 3.67515 3.68189 3.69548 3.71422 3.72352 3.77845 3.79991 3.80459 3.80814 3.81480 3.82453 3.83856 3.86926 3.87193 3.87575 3.87993 3.89618 3.90241 3.91545 3.92207 3.93728 3.94444 3.98758 4.07234 4.24328 4.25191 4.38474 4.63054 4.65990 4.95609 4.97387 4.98459 4.99499 5.00301 5.02816 5.05056 5.08115 5.32244 5.34967 5.36669 5.38683 5.40053 5.42043 5.45782 5.52881 5.61214 5.62967 5.63302 5.63795 5.65854 5.66401 5.71282 5.78903 6.32672 6.33234 6.37723 6.40645 6.43897 6.45420 6.55498 6.61496 6.67196 14.55681 49.84754 49.85787 49.87775 49.89257 49.90831 49.91524 49.93109 49.96032 66.83057 66.84106 66.85061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.890325 -0.292458 -0.446585 -0.369773 -0.848303 0.521864 0.526785 0.289635 0.270320 -0.709911 0.378941 -0.665223 0.372172 0.371264 0.280476 -0.651411 0.307250 -0.646449 0.381270 -0.551667 0.346276 0.252161 -0.584698 0.276710 0.329332 -0.764475 0.434000 0.302169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.890325 -0.292458 -0.446585 -0.369773 0.200346 0.040294 -0.012574 -0.054525 0.005141 0.046770 0.021344 -0.028305 -0.00000 -1.78364457e+00 6.72612258e-01 -5.62308824e-01 9.07625237e+01 2.08014580e+00 8.53655088e+01 -7.99397963e-01 9.87715601e-01 7.58707876e+01 -0.0009 -0.0009 -0.0002 2.6358 3.8163 7.4180 32.6198 45.4475 52.4319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6066 45.4360 52.4294 59.6713 62.2793 76.1055 80.6771 98.7232 102.4655 117.7710 149.9936 174.3103 182.6103 188.8529 196.2051 232.3243 239.7867 247.4769 250.5626 275.9048 289.3975 299.0356 312.8424 320.3478 333.8265 347.8340 355.3110 395.4783 405.2792 442.1239 468.6729 481.7797 494.3840 499.9820 517.2083 525.2268 549.5454 588.1955 633.2444 697.6743 718.7982 736.0735 758.3299 789.5193 801.8951 867.9455 873.5459 889.5692 905.9366 1031.6162 1102.1829 1132.7729 1204.9387 1343.2620 1639.3950 1650.0785 1656.8874 1675.0962 1694.6642 1700.8276 1714.8206 1784.9880 2453.1211 2910.8373 3341.7052 3354.7312 3439.2100 3527.5775 3573.9847 3589.5951 3642.5717 3702.9421 3775.7224 3799.8492 3872.8632 3874.8066 3876.2851 3880.7515 4.9885 6.3415 6.8054 6.1375 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7454,-.0624,.6245;2.6096,.5205,1.5091;.8609,.9567,.067;2.3519,-.7181,-.4408;.8912,-1.0549,1.3621;.5276,-.7088,2.2427;.1173,-1.4643,.8001;.5658,1.1421,-1.6242;-2.7794,.4686,-3.3478;-.9595,-1.9797,-.0686;-1.7384,-1.3906,-.0749;-.2434,-.0452,3.439;-.7694,.6439,2.9614;-.5947,-1.9909,-.9829;.2772,.4033,4.1125;.2481,1.1079,-2.5496;.7946,1.7225,-3.0499;-2.5157,.9461,-2.5555;-1.5508,1.0932,-2.6329;-1.4188,1.5872,1.671;-2.0701,1.101,1.133;-.6482,1.6735,1.0911;.4829,-1.7559,-2.3891;1.3435,-1.7707,-1.9468;.407,-.8372,-2.6946;-2.9793,-.0229,-.0874;-2.9266,.3495,-1.0015;-3.9085,-.1966,.0934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.3337425707 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0300504786 0.000000 1.367270 0.000000 1.460080 2.308298 0.000000 1.390204 2.324408 2.299190 0.000000 1.502904 2.335948 2.392673 2.344743 0.000000 2.125858 2.526689 2.760202 3.244886 1.013555 0.000000 2.155545 3.263971 2.636568 2.662719 1.040292 1.679258 0.000000 2.810421 3.792222 1.726673 2.837381 3.721601 4.287152 3.587653 0.000000 6.044378 7.254943 5.015037 6.015792 6.162584 6.601214 5.415946 3.822978 0.000000 3.387093 4.634526 3.457534 3.563128 2.515364 3.027924 1.476446 3.806808 4.478777 0.000000 3.793359 5.006662 3.505173 4.161364 3.015312 3.312170 2.052984 3.758230 3.905461 0.976537 0.000000 3.446320 3.490582 3.686989 4.716106 2.572987 1.570394 3.017899 5.263123 7.263370 4.069181 4.048786 0.000000 3.504842 3.679928 3.336619 4.813786 2.863722 2.007135 3.146682 4.801900 6.623945 4.012446 3.781135 0.989785 0.000000 3.431989 4.773393 3.451014 3.255236 2.929694 3.647974 1.990886 3.401983 4.051524 0.984528 1.578908 4.843858 4.746602 0.000000 3.812925 3.497291 4.124653 5.127795 3.172972 2.189922 3.805929 5.791205 8.062445 4.968829 4.981443 0.962156 1.574265 5.696992 0.000000 3.699540 4.732403 2.691671 3.493976 4.515868 5.132720 4.225402 0.979100 3.195516 4.140900 4.038947 6.118439 5.623319 3.573155 6.699320 0.000000 4.194104 5.052065 3.210202 3.897299 5.214256 5.830366 5.043431 1.556196 3.799261 5.066631 4.995780 6.804964 6.304289 4.471178 7.301129 0.962598 0.000000 5.411646 6.555248 4.275360 5.561954 5.564013 5.918009 4.899268 3.225163 0.961886 4.143240 3.495417 6.486952 5.794563 3.845652 7.249622 2.768487 3.435853 0.000000 4.776034 5.898582 3.622699 4.828810 5.151470 5.598060 4.594465 2.345193 1.552686 4.045762 3.570493 6.314565 5.666433 3.626085 7.022654 1.800797 2.463813 0.979160 0.000000 3.718646 4.170369 2.857843 4.898231 3.523034 3.063786 3.525544 3.872395 5.318972 3.994935 3.466652 2.678041 1.725225 4.530501 3.199757 4.563147 5.215767 4.413408 4.334228 0.000000 4.021216 4.730589 3.122184 5.033977 3.670085 3.354834 3.387683 3.814762 4.580511 3.488229 2.788775 3.157254 2.289896 4.026678 3.856653 4.351585 5.107791 3.718615 3.801622 0.974722 0.000000 2.993388 3.481019 1.959550 4.131277 3.144401 2.895544 3.242895 3.021436 5.069297 3.845447 3.454991 2.937789 2.138392 4.210995 3.405648 3.791854 4.385367 4.161078 3.875514 0.968303 1.533449 0.000000 3.680073 4.990080 3.678749 2.892404 3.837901 4.748821 3.223304 2.998301 4.063257 2.741441 3.228483 6.117249 5.996196 1.787100 6.853795 2.877851 3.554223 4.039750 3.508926 5.592580 5.204323 5.015139 0.000000 3.113051 4.335472 3.424480 2.095946 3.415532 4.398268 3.023715 3.031974 4.896464 2.979123 3.625790 5.873891 5.863830 2.175770 6.525175 3.138417 3.704080 4.758606 4.129089 5.656337 5.420765 5.005809 0.967675 0.000000 3.661683 4.936258 3.324238 2.979408 4.091330 4.940428 3.562357 2.255750 3.504939 3.173131 3.431024 6.218672 5.963858 2.294409 6.920414 1.956927 2.613080 3.426526 2.750074 5.316944 4.954143 4.663537 0.971138 1.519134 0.000000 4.778148 5.837829 3.966141 5.387986 4.259882 4.265925 3.529091 4.035690 3.303290 2.812269 1.846826 4.463347 3.824050 3.218923 5.331569 4.213917 5.105342 2.691721 3.125073 2.849504 1.891872 3.114593 4.504194 5.019808 4.350560 0.000000 4.963914 6.081283 3.981829 5.414512 4.704704 4.855535 3.975073 3.634926 2.353897 3.188239 2.301884 5.203253 4.521579 3.303888 6.034918 3.612473 4.464019 1.714504 2.259944 3.308756 2.419629 3.364965 4.240571 4.860251 3.922648 0.988487 0.000000 5.680371 6.708580 4.906926 6.304842 5.038214 4.955938 4.279527 4.976138 3.682254 3.449988 2.482682 4.964855 4.334301 3.919148 5.833855 5.095523 5.973424 3.203460 3.828224 3.445244 2.478773 3.888768 5.280031 5.850104 5.177523 0.962460 1.568849 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.533,-1.074,-.2535;2.7305,-1.1439,-.9096;.5356,-.4634,-1.1276;1.0254,-2.2969,.1703;1.6895,-.1878,.9502;2.1945,.6712,.7644;.8025,.028,1.449;-1.029,-1.1383,-1.407;-4.3227,.4244,-.2562;-.5051,.2912,2.0821;-.974,1.0356,1.6582;2.7161,2.1009,.377;1.9999,2.3996,-.2373;-1.0491,-.5166,1.9376;3.5495,2.1584,-.1003;-1.9691,-1.4114,-1.3971;-2.0918,-1.9987,-2.1499;-3.5386,.7603,-.7008;-3.0592,-.0233,-1.0397;.5363,2.3944,-1.1508;-.2587,2.5094,-.5987;.4943,1.4709,-1.4388;-1.6012,-2.1181,1.3683;-.748,-2.5607,1.2558;-1.9284,-2.0336,.4578;-1.7384,2.3115,.5634;-2.4732,1.835,.1052;-2.1116,3.119,.9308; 0.6339398 0.4882873 0.3762981 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512540693501 -936.512540694 1 9.336487043192e+02 -4.123432952078e+03 1.301968014973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT73.300S Fri May 5 10:43:44 2023 -24.66711 -24.65246 -24.64365 -19.17312 -19.17234 -19.16179 -19.15739 -19.14653 -19.13744 -19.13519 -19.13219 -6.87502 -1.21299 -1.17087 -1.16642 -1.07447 -1.06405 -1.05466 -1.04095 -1.03839 -1.03034 -1.01855 -1.01769 -0.60334 -0.59583 -0.58620 -0.57822 -0.56934 -0.56152 -0.55622 -0.54950 -0.54287 -0.53199 -0.51721 -0.50214 -0.46765 -0.45321 -0.44920 -0.43613 -0.42979 -0.41924 -0.41663 -0.40989 -0.40550 -0.40275 -0.39126 -0.38592 -0.37908 -0.37645 -0.36606 -0.35980 -0.35043 -0.34531 -0.34129 -0.32849 -0.32633 -0.02709 0.00215 0.00920 0.03005 0.03066 0.05136 0.06146 0.07521 0.08168 0.09248 0.09647 0.10563 0.11392 0.12175 0.12537 0.13465 0.13674 0.14463 0.14780 0.16012 0.16303 0.16737 0.17162 0.17688 0.18657 0.19459 0.19650 0.20750 0.20964 0.21437 0.21715 0.21999 0.22906 0.23594 0.23706 0.23917 0.25080 0.25741 0.25801 0.26277 0.26505 0.27224 0.27284 0.27952 0.28617 0.28918 0.29575 0.29953 0.31033 0.31375 0.31472 0.32467 0.34215 0.35371 0.36281 0.37207 0.37839 0.39451 0.39713 0.42592 0.43799 0.44348 0.45426 0.46323 0.46898 0.47966 0.49036 0.49950 0.50943 0.51279 0.52780 0.53725 0.54272 0.54778 0.55491 0.55773 0.57481 0.58583 0.59025 0.59335 0.60614 0.61650 0.62295 0.64785 0.65469 0.68394 0.69770 0.77842 0.91142 0.92532 0.93454 0.95339 0.96922 0.97132 0.97860 0.98515 0.99197 1.00256 1.00855 1.01907 1.02619 1.02938 1.03991 1.05218 1.05670 1.06018 1.06429 1.06774 1.08060 1.09117 1.10413 1.11901 1.15433 1.17391 1.20704 1.23335 1.24712 1.25459 1.26405 1.27332 1.27942 1.30218 1.30768 1.30986 1.33160 1.33771 1.34015 1.35422 1.36094 1.37489 1.38621 1.39486 1.40038 1.41564 1.43087 1.43578 1.43721 1.44595 1.46125 1.47018 1.47519 1.49866 1.50129 1.51688 1.53403 1.54254 1.56214 1.56313 1.57005 1.59256 1.61342 1.61993 1.63136 1.66189 1.66730 1.67649 1.68829 1.71566 1.73472 1.74578 1.75927 1.77249 1.80224 1.82811 1.86144 1.96660 1.98941 1.99670 2.00682 2.01164 2.03860 2.06604 2.08696 2.09601 2.16141 2.19094 2.20631 2.22922 2.26130 2.27925 2.28491 2.29835 2.31019 2.34590 2.37258 2.39667 2.41550 2.43819 2.46119 2.49872 2.51946 2.58135 2.59499 2.62045 2.65701 2.67829 2.68803 2.69969 2.71100 2.72511 2.78581 2.81517 2.83812 2.89297 3.05664 3.06624 3.08718 3.09685 3.10136 3.11438 3.11597 3.11770 3.12322 3.13772 3.16096 3.16894 3.17820 3.21672 3.24350 3.27031 3.27526 3.28363 3.29389 3.30677 3.31478 3.33384 3.35059 3.44355 3.64184 3.65974 3.67515 3.68189 3.69548 3.71422 3.72352 3.77845 3.79991 3.80459 3.80814 3.81480 3.82453 3.83856 3.86926 3.87193 3.87575 3.87993 3.89618 3.90241 3.91545 3.92207 3.93728 3.94444 3.98758 4.07234 4.24328 4.25191 4.38474 4.63054 4.65990 4.95609 4.97387 4.98459 4.99499 5.00301 5.02816 5.05056 5.08115 5.32244 5.34967 5.36669 5.38683 5.40053 5.42043 5.45782 5.52881 5.61214 5.62967 5.63302 5.63795 5.65854 5.66401 5.71282 5.78903 6.32672 6.33234 6.37723 6.40645 6.43897 6.45420 6.55498 6.61496 6.67196 14.55681 49.84754 49.85787 49.87774 49.89257 49.90831 49.91524 49.93109 49.96032 66.83057 66.84106 66.85061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.890327 -0.292459 -0.446586 -0.369774 -0.848301 0.521863 0.526785 0.289636 0.270321 -0.709911 0.378941 -0.665222 0.372172 0.371264 0.280476 -0.651412 0.307251 -0.646450 0.381270 -0.551667 0.346276 0.252161 -0.584697 0.276710 0.329332 -0.764473 0.434000 0.302169 -0.00000 -4.5336 1.7096 -1.4292 5.0516 -62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591 9.6052 -1.5173 -8.0879 4.4105 1.8484 9.2591 -37.4547 11.2359 -30.3075 -24.5832 32.0494 -1.2485 -5.2808 -17.3538 0.7041 -36.9976 -1377.1765 -1191.3178 -621.5207 94.5959 -45.8904 -70.0820 93.2920 30.6376 50.5941 -456.0073 -416.6557 -305.6700 39.9168 -4.3406 3.7882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125407 RMSD=7.748e-09 Dipole=-1.4416088,0.7559948,-1.1402697 Quadrupole=0.2185545,-8.5885377,8.3699832,3.727226,1.4327097,-4.0453011 PG=C01 [X(B1F3H16O8)] 0 1.7453544755 -0.0624372655 0.6244656444 0 2.6096185371 0.5205279686 1.5091269982 0 0.8608558639 0.9567300155 0.066976601 0 2.3519429082 -0.718109397 -0.4408099114 0 0.8911583637 -1.054886788 1.3621070184 0 0.5276049805 -0.7088265473 2.2426556749 0 0.1173437467 -1.4642586178 0.8001174153 0 0.5658440447 1.1420535766 -1.6241840068 0 -2.7794121917 0.4686053571 -3.3478111918 0 -0.9595221271 -1.9796611788 -0.0685676932 0 -1.7383819883 -1.3906257807 -0.0748702192 0 -0.2433853496 -0.0451877442 3.439023325 0 -0.7693833005 0.6439006304 2.9613646122 0 -0.5946907498 -1.9909073387 -0.9829351724 0 0.277242308 0.4033402745 4.1124581329 0 0.2480537795 1.1079046951 -2.5496457771 0 0.7945799838 1.7224739639 -3.049854993 0 -2.5156920493 0.9460558174 -2.5555250847 0 -1.550756845 1.0932421372 -2.6329196259 0 -1.4187838592 1.587175129 1.6710491762 0 -2.0701356958 1.1009873146 1.1330486264 0 -0.648195835 1.6735194305 1.0910927234 0 0.4829036191 -1.7558507017 -2.3890876795 0 1.3434613984 -1.7706931332 -1.9468050043 0 0.4069526291 -0.837164506 -2.6946307528 0 -2.9793009526 -0.0228799921 -0.087410363 0 -2.9265648965 0.3495401097 -1.0015377813 0 -3.9085428216 -0.1965529886 0.0933548327 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7454,-.0624,.6245;2.6096,.5205,1.5091;.8609,.9567,.067;2.3519,-.7181,-.4408;.8912,-1.0549,1.3621;.5276,-.7088,2.2427;.1173,-1.4643,.8001;.5658,1.1421,-1.6242;-2.7794,.4686,-3.3478;-.9595,-1.9797,-.0686;-1.7384,-1.3906,-.0749;-.2434,-.0452,3.439;-.7694,.6439,2.9614;-.5947,-1.9909,-.9829;.2772,.4033,4.1125;.2481,1.1079,-2.5496;.7946,1.7225,-3.0499;-2.5157,.9461,-2.5555;-1.5508,1.0932,-2.6329;-1.4188,1.5872,1.671;-2.0701,1.101,1.133;-.6482,1.6735,1.0911;.4829,-1.7559,-2.3891;1.3435,-1.7707,-1.9468;.407,-.8372,-2.6946;-2.9793,-.0229,-.0874;-2.9266,.3495,-1.0015;-3.9085,-.1966,.0934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.3337425707 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0300504786 0.000000 1.367270 0.000000 1.460080 2.308298 0.000000 1.390204 2.324408 2.299190 0.000000 1.502904 2.335948 2.392673 2.344743 0.000000 2.125858 2.526689 2.760202 3.244886 1.013555 0.000000 2.155545 3.263971 2.636568 2.662719 1.040292 1.679258 0.000000 2.810421 3.792222 1.726673 2.837381 3.721601 4.287152 3.587653 0.000000 6.044378 7.254943 5.015037 6.015792 6.162584 6.601214 5.415946 3.822978 0.000000 3.387093 4.634526 3.457534 3.563128 2.515364 3.027924 1.476446 3.806808 4.478777 0.000000 3.793359 5.006662 3.505173 4.161364 3.015312 3.312170 2.052984 3.758230 3.905461 0.976537 0.000000 3.446320 3.490582 3.686989 4.716106 2.572987 1.570394 3.017899 5.263123 7.263370 4.069181 4.048786 0.000000 3.504842 3.679928 3.336619 4.813786 2.863722 2.007135 3.146682 4.801900 6.623945 4.012446 3.781135 0.989785 0.000000 3.431989 4.773393 3.451014 3.255236 2.929694 3.647974 1.990886 3.401983 4.051524 0.984528 1.578908 4.843858 4.746602 0.000000 3.812925 3.497291 4.124653 5.127795 3.172972 2.189922 3.805929 5.791205 8.062445 4.968829 4.981443 0.962156 1.574265 5.696992 0.000000 3.699540 4.732403 2.691671 3.493976 4.515868 5.132720 4.225402 0.979100 3.195516 4.140900 4.038947 6.118439 5.623319 3.573155 6.699320 0.000000 4.194104 5.052065 3.210202 3.897299 5.214256 5.830366 5.043431 1.556196 3.799261 5.066631 4.995780 6.804964 6.304289 4.471178 7.301129 0.962598 0.000000 5.411646 6.555248 4.275360 5.561954 5.564013 5.918009 4.899268 3.225163 0.961886 4.143240 3.495417 6.486952 5.794563 3.845652 7.249622 2.768487 3.435853 0.000000 4.776034 5.898582 3.622699 4.828810 5.151470 5.598060 4.594465 2.345193 1.552686 4.045762 3.570493 6.314565 5.666433 3.626085 7.022654 1.800797 2.463813 0.979160 0.000000 3.718646 4.170369 2.857843 4.898231 3.523034 3.063786 3.525544 3.872395 5.318972 3.994935 3.466652 2.678041 1.725225 4.530501 3.199757 4.563147 5.215767 4.413408 4.334228 0.000000 4.021216 4.730589 3.122184 5.033977 3.670085 3.354834 3.387683 3.814762 4.580511 3.488229 2.788775 3.157254 2.289896 4.026678 3.856653 4.351585 5.107791 3.718615 3.801622 0.974722 0.000000 2.993388 3.481019 1.959550 4.131277 3.144401 2.895544 3.242895 3.021436 5.069297 3.845447 3.454991 2.937789 2.138392 4.210995 3.405648 3.791854 4.385367 4.161078 3.875514 0.968303 1.533449 0.000000 3.680073 4.990080 3.678749 2.892404 3.837901 4.748821 3.223304 2.998301 4.063257 2.741441 3.228483 6.117249 5.996196 1.787100 6.853795 2.877851 3.554223 4.039750 3.508926 5.592580 5.204323 5.015139 0.000000 3.113051 4.335472 3.424480 2.095946 3.415532 4.398268 3.023715 3.031974 4.896464 2.979123 3.625790 5.873891 5.863830 2.175770 6.525175 3.138417 3.704080 4.758606 4.129089 5.656337 5.420765 5.005809 0.967675 0.000000 3.661683 4.936258 3.324238 2.979408 4.091330 4.940428 3.562357 2.255750 3.504939 3.173131 3.431024 6.218672 5.963858 2.294409 6.920414 1.956927 2.613080 3.426526 2.750074 5.316944 4.954143 4.663537 0.971138 1.519134 0.000000 4.778148 5.837829 3.966141 5.387986 4.259882 4.265925 3.529091 4.035690 3.303290 2.812269 1.846826 4.463347 3.824050 3.218923 5.331569 4.213917 5.105342 2.691721 3.125073 2.849504 1.891872 3.114593 4.504194 5.019808 4.350560 0.000000 4.963914 6.081283 3.981829 5.414512 4.704704 4.855535 3.975073 3.634926 2.353897 3.188239 2.301884 5.203253 4.521579 3.303888 6.034918 3.612473 4.464019 1.714504 2.259944 3.308756 2.419629 3.364965 4.240571 4.860251 3.922648 0.988487 0.000000 5.680371 6.708580 4.906926 6.304842 5.038214 4.955938 4.279527 4.976138 3.682254 3.449988 2.482682 4.964855 4.334301 3.919148 5.833855 5.095523 5.973424 3.203460 3.828224 3.445244 2.478773 3.888768 5.280031 5.850104 5.177523 0.962460 1.568849 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.533,-1.074,-.2535;2.7305,-1.1439,-.9096;.5356,-.4634,-1.1276;1.0254,-2.2969,.1703;1.6895,-.1878,.9502;2.1945,.6712,.7644;.8025,.028,1.449;-1.029,-1.1383,-1.407;-4.3227,.4244,-.2562;-.5051,.2912,2.0821;-.974,1.0356,1.6582;2.7161,2.1009,.377;1.9999,2.3996,-.2373;-1.0491,-.5166,1.9376;3.5495,2.1584,-.1003;-1.9691,-1.4114,-1.3971;-2.0918,-1.9987,-2.1499;-3.5386,.7603,-.7008;-3.0592,-.0233,-1.0397;.5363,2.3944,-1.1508;-.2587,2.5094,-.5987;.4943,1.4709,-1.4388;-1.6012,-2.1181,1.3683;-.748,-2.5607,1.2558;-1.9284,-2.0336,.4578;-1.7384,2.3115,.5634;-2.4732,1.835,.1052;-2.1116,3.119,.9308; 0.6339398 0.4882873 0.3762981 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 370 370 370 370 370 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.512540693500 -936.512540694 1 9.336487043192e+02 -4.123432952078e+03 1.301968014973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3553 168.57 0.0232 0.000 56 57 0.69531 -936.242239793 2 Singlet-A 7.4657 166.07 0.0166 0.000 55 57 0.68340 55 58 0.14173 3 Singlet-A 7.7752 159.46 0.0156 0.000 52 57 -0.30788 54 57 0.60293 4 Singlet-A 7.8302 158.34 0.0452 0.000 52 57 0.59045 52 59 0.12211 54 57 0.31765 5 Singlet-A 8.0108 154.77 0.0207 0.000 53 57 0.63053 53 58 0.20955 53 59 -0.14118 6 Singlet-A 8.1095 152.89 0.0143 0.000 50 57 0.28801 51 57 0.57776 51 59 0.11958 52 58 -0.11883 7 Singlet-A 8.1915 151.36 0.0776 0.000 50 57 0.57105 50 58 -0.14424 51 57 -0.24478 55 58 0.20521 8 Singlet-A 8.2308 150.63 0.0683 0.000 50 57 -0.16070 51 57 0.15054 53 57 -0.16615 55 57 -0.14219 55 58 0.56823 55 59 -0.22205 9 Singlet-A 8.3026 149.33 0.0017 0.000 50 57 0.11166 54 57 0.13495 56 58 0.64483 56 59 0.19822 10 Singlet-A 8.4433 146.84 0.0080 0.000 53 57 0.16015 53 58 -0.24463 53 59 0.12333 55 58 0.29397 55 59 0.52026 55 61 0.11692 11 Singlet-A 8.5084 145.72 0.0075 0.000 53 57 -0.11184 53 58 0.22007 53 59 -0.17811 54 58 0.18930 55 59 0.24961 56 58 -0.13708 56 59 0.50452 12 Singlet-A 8.5405 145.17 0.0198 0.000 53 57 0.14325 53 58 -0.34289 53 59 0.25028 55 59 -0.28208 56 58 -0.14505 56 59 0.40538 13 Singlet-A 8.6857 142.75 0.0044 0.000 53 58 -0.17245 54 58 0.62391 54 59 0.16393 56 59 -0.12108 56 60 0.11890 14 Singlet-A 8.7768 141.26 0.0288 0.000 54 58 -0.13853 56 60 0.63534 15 Singlet-A 8.7839 141.15 0.0154 0.000 51 57 0.15109 51 58 -0.10309 51 61 -0.10978 52 57 -0.13362 52 58 0.51132 52 59 0.34255 16 Singlet-A 8.7980 140.92 0.0098 0.000 48 57 0.16752 49 57 0.61201 53 59 -0.11887 54 59 0.17320 56 60 -0.10851 17 Singlet-A 8.8585 139.96 0.0077 0.000 48 57 0.64365 49 57 -0.21690 18 Singlet-A 8.8941 139.40 0.0037 0.000 48 57 -0.12603 49 57 -0.17119 52 58 0.12159 53 58 0.10350 54 59 0.58475 56 61 -0.19117 19 Singlet-A 8.9646 138.30 0.0091 0.000 47 57 0.22872 51 57 -0.13325 51 58 0.10383 51 59 0.15825 51 61 -0.10248 52 57 -0.11104 52 58 -0.16230 52 59 0.42625 52 61 -0.31441 20 Singlet-A 9.0017 137.73 0.0115 0.000 46 57 -0.15661 47 57 -0.24065 51 57 -0.10021 51 58 0.39082 51 59 0.25485 51 61 0.11653 52 58 0.15886 53 58 0.19693 53 59 0.25002 PT5335S Fri May 5 10:54:52 2023 -24.66711 -24.65246 -24.64365 -19.17312 -19.17234 -19.16179 -19.15739 -19.14653 -19.13744 -19.13519 -19.13219 -6.87502 -1.21299 -1.17087 -1.16642 -1.07447 -1.06405 -1.05466 -1.04095 -1.03839 -1.03034 -1.01855 -1.01769 -0.60334 -0.59583 -0.58620 -0.57822 -0.56934 -0.56152 -0.55622 -0.54950 -0.54287 -0.53199 -0.51721 -0.50214 -0.46765 -0.45321 -0.44920 -0.43613 -0.42979 -0.41924 -0.41663 -0.40989 -0.40550 -0.40275 -0.39126 -0.38592 -0.37908 -0.37645 -0.36606 -0.35980 -0.35043 -0.34531 -0.34129 -0.32849 -0.32633 -0.02709 0.00215 0.00920 0.03005 0.03066 0.05136 0.06146 0.07521 0.08168 0.09248 0.09647 0.10563 0.11392 0.12175 0.12537 0.13465 0.13674 0.14463 0.14780 0.16012 0.16303 0.16737 0.17162 0.17688 0.18657 0.19459 0.19650 0.20750 0.20964 0.21437 0.21715 0.21999 0.22906 0.23594 0.23706 0.23917 0.25080 0.25741 0.25801 0.26277 0.26505 0.27224 0.27284 0.27952 0.28617 0.28918 0.29575 0.29953 0.31033 0.31375 0.31472 0.32467 0.34215 0.35371 0.36281 0.37207 0.37839 0.39451 0.39713 0.42592 0.43799 0.44348 0.45426 0.46323 0.46898 0.47966 0.49036 0.49950 0.50943 0.51279 0.52780 0.53725 0.54272 0.54778 0.55491 0.55773 0.57481 0.58583 0.59025 0.59335 0.60614 0.61650 0.62295 0.64785 0.65469 0.68394 0.69770 0.77842 0.91142 0.92532 0.93454 0.95339 0.96922 0.97132 0.97860 0.98515 0.99197 1.00256 1.00855 1.01907 1.02619 1.02938 1.03991 1.05218 1.05670 1.06018 1.06429 1.06774 1.08060 1.09117 1.10413 1.11901 1.15433 1.17391 1.20704 1.23335 1.24712 1.25459 1.26405 1.27332 1.27942 1.30218 1.30768 1.30986 1.33160 1.33771 1.34015 1.35422 1.36094 1.37489 1.38621 1.39486 1.40038 1.41564 1.43087 1.43578 1.43721 1.44595 1.46125 1.47018 1.47519 1.49866 1.50129 1.51688 1.53403 1.54254 1.56214 1.56313 1.57005 1.59256 1.61342 1.61993 1.63136 1.66189 1.66730 1.67649 1.68829 1.71566 1.73472 1.74578 1.75927 1.77249 1.80224 1.82811 1.86144 1.96660 1.98941 1.99670 2.00682 2.01164 2.03860 2.06604 2.08696 2.09601 2.16141 2.19094 2.20631 2.22922 2.26130 2.27925 2.28491 2.29835 2.31019 2.34590 2.37258 2.39667 2.41550 2.43819 2.46119 2.49872 2.51946 2.58135 2.59499 2.62045 2.65701 2.67829 2.68803 2.69969 2.71100 2.72511 2.78581 2.81517 2.83812 2.89297 3.05664 3.06624 3.08718 3.09685 3.10136 3.11438 3.11597 3.11770 3.12322 3.13772 3.16096 3.16894 3.17820 3.21672 3.24350 3.27031 3.27526 3.28363 3.29389 3.30677 3.31478 3.33384 3.35059 3.44355 3.64184 3.65974 3.67515 3.68189 3.69548 3.71422 3.72352 3.77845 3.79991 3.80459 3.80814 3.81480 3.82453 3.83856 3.86926 3.87193 3.87575 3.87993 3.89618 3.90241 3.91545 3.92207 3.93728 3.94444 3.98758 4.07234 4.24328 4.25191 4.38474 4.63054 4.65990 4.95609 4.97387 4.98459 4.99499 5.00301 5.02816 5.05056 5.08115 5.32244 5.34967 5.36669 5.38683 5.40053 5.42043 5.45782 5.52881 5.61214 5.62967 5.63302 5.63795 5.65854 5.66401 5.71282 5.78903 6.32672 6.33234 6.37723 6.40645 6.43897 6.45420 6.55498 6.61496 6.67196 14.55681 49.84754 49.85787 49.87774 49.89257 49.90831 49.91524 49.93109 49.96032 66.83057 66.84106 66.85061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.890327 -0.292459 -0.446586 -0.369774 -0.848301 0.521863 0.526785 0.289636 0.270321 -0.709911 0.378941 -0.665222 0.372172 0.371264 0.280476 -0.651412 0.307251 -0.646450 0.381270 -0.551667 0.346276 0.252161 -0.584697 0.276710 0.329332 -0.764473 0.434000 0.302169 -0.00000 -4.5336 1.7096 -1.4292 5.0516 -62.3770 -73.4995 -80.0702 4.4105 1.8484 9.2591 9.6052 -1.5173 -8.0879 4.4105 1.8484 9.2591 -37.4547 11.2359 -30.3075 -24.5832 32.0494 -1.2485 -5.2808 -17.3538 0.7041 -36.9976 -1377.1765 -1191.3178 -621.5207 94.5959 -45.8904 -70.0820 93.2920 30.6376 50.5941 -456.0073 -416.6557 -305.6700 39.9168 -4.3406 3.7882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125407 RMSD=7.748e-09 PG=C01 [X(B1F3H16O8)] 0 1.7453544755 -0.0624372655 0.6244656444 0 2.6096185371 0.5205279686 1.5091269982 0 0.8608558639 0.9567300155 0.066976601 0 2.3519429082 -0.718109397 -0.4408099114 0 0.8911583637 -1.054886788 1.3621070184 0 0.5276049805 -0.7088265473 2.2426556749 0 0.1173437467 -1.4642586178 0.8001174153 0 0.5658440447 1.1420535766 -1.6241840068 0 -2.7794121917 0.4686053571 -3.3478111918 0 -0.9595221271 -1.9796611788 -0.0685676932 0 -1.7383819883 -1.3906257807 -0.0748702192 0 -0.2433853496 -0.0451877442 3.439023325 0 -0.7693833005 0.6439006304 2.9613646122 0 -0.5946907498 -1.9909073387 -0.9829351724 0 0.277242308 0.4033402745 4.1124581329 0 0.2480537795 1.1079046951 -2.5496457771 0 0.7945799838 1.7224739639 -3.049854993 0 -2.5156920493 0.9460558174 -2.5555250847 0 -1.550756845 1.0932421372 -2.6329196259 0 -1.4187838592 1.587175129 1.6710491762 0 -2.0701356958 1.1009873146 1.1330486264 0 -0.648195835 1.6735194305 1.0910927234 0 0.4829036191 -1.7558507017 -2.3890876795 0 1.3434613984 -1.7706931332 -1.9468050043 0 0.4069526291 -0.837164506 -2.6946307528 0 -2.9793009526 -0.0228799921 -0.087410363 0 -2.9265648965 0.3495401097 -1.0015377813 0 -3.9085428216 -0.1965529886 0.0933548327 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7454,-.0624,.6245;2.6096,.5205,1.5091;.8609,.9567,.067;2.3519,-.7181,-.4408;.8912,-1.0549,1.3621;.5276,-.7088,2.2427;.1173,-1.4643,.8001;.5658,1.1421,-1.6242;-2.7794,.4686,-3.3478;-.9595,-1.9797,-.0686;-1.7384,-1.3906,-.0749;-.2434,-.0452,3.439;-.7694,.6439,2.9614;-.5947,-1.9909,-.9829;.2772,.4033,4.1125;.2481,1.1079,-2.5496;.7946,1.7225,-3.0499;-2.5157,.9461,-2.5555;-1.5508,1.0932,-2.6329;-1.4188,1.5872,1.671;-2.0701,1.101,1.133;-.6482,1.6735,1.0911;.4829,-1.7559,-2.3891;1.3435,-1.7707,-1.9468;.407,-.8372,-2.6946;-2.9793,-.0229,-.0874;-2.9266,.3495,-1.0015;-3.9085,-.1966,.0934; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF14 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 951.3337425707 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0300504786 0.000000 1.367270 0.000000 1.460080 2.308298 0.000000 1.390204 2.324408 2.299190 0.000000 1.502904 2.335948 2.392673 2.344743 0.000000 2.125858 2.526689 2.760202 3.244886 1.013555 0.000000 2.155545 3.263971 2.636568 2.662719 1.040292 1.679258 0.000000 2.810421 3.792222 1.726673 2.837381 3.721601 4.287152 3.587653 0.000000 6.044378 7.254943 5.015037 6.015792 6.162584 6.601214 5.415946 3.822978 0.000000 3.387093 4.634526 3.457534 3.563128 2.515364 3.027924 1.476446 3.806808 4.478777 0.000000 3.793359 5.006662 3.505173 4.161364 3.015312 3.312170 2.052984 3.758230 3.905461 0.976537 0.000000 3.446320 3.490582 3.686989 4.716106 2.572987 1.570394 3.017899 5.263123 7.263370 4.069181 4.048786 0.000000 3.504842 3.679928 3.336619 4.813786 2.863722 2.007135 3.146682 4.801900 6.623945 4.012446 3.781135 0.989785 0.000000 3.431989 4.773393 3.451014 3.255236 2.929694 3.647974 1.990886 3.401983 4.051524 0.984528 1.578908 4.843858 4.746602 0.000000 3.812925 3.497291 4.124653 5.127795 3.172972 2.189922 3.805929 5.791205 8.062445 4.968829 4.981443 0.962156 1.574265 5.696992 0.000000 3.699540 4.732403 2.691671 3.493976 4.515868 5.132720 4.225402 0.979100 3.195516 4.140900 4.038947 6.118439 5.623319 3.573155 6.699320 0.000000 4.194104 5.052065 3.210202 3.897299 5.214256 5.830366 5.043431 1.556196 3.799261 5.066631 4.995780 6.804964 6.304289 4.471178 7.301129 0.962598 0.000000 5.411646 6.555248 4.275360 5.561954 5.564013 5.918009 4.899268 3.225163 0.961886 4.143240 3.495417 6.486952 5.794563 3.845652 7.249622 2.768487 3.435853 0.000000 4.776034 5.898582 3.622699 4.828810 5.151470 5.598060 4.594465 2.345193 1.552686 4.045762 3.570493 6.314565 5.666433 3.626085 7.022654 1.800797 2.463813 0.979160 0.000000 3.718646 4.170369 2.857843 4.898231 3.523034 3.063786 3.525544 3.872395 5.318972 3.994935 3.466652 2.678041 1.725225 4.530501 3.199757 4.563147 5.215767 4.413408 4.334228 0.000000 4.021216 4.730589 3.122184 5.033977 3.670085 3.354834 3.387683 3.814762 4.580511 3.488229 2.788775 3.157254 2.289896 4.026678 3.856653 4.351585 5.107791 3.718615 3.801622 0.974722 0.000000 2.993388 3.481019 1.959550 4.131277 3.144401 2.895544 3.242895 3.021436 5.069297 3.845447 3.454991 2.937789 2.138392 4.210995 3.405648 3.791854 4.385367 4.161078 3.875514 0.968303 1.533449 0.000000 3.680073 4.990080 3.678749 2.892404 3.837901 4.748821 3.223304 2.998301 4.063257 2.741441 3.228483 6.117249 5.996196 1.787100 6.853795 2.877851 3.554223 4.039750 3.508926 5.592580 5.204323 5.015139 0.000000 3.113051 4.335472 3.424480 2.095946 3.415532 4.398268 3.023715 3.031974 4.896464 2.979123 3.625790 5.873891 5.863830 2.175770 6.525175 3.138417 3.704080 4.758606 4.129089 5.656337 5.420765 5.005809 0.967675 0.000000 3.661683 4.936258 3.324238 2.979408 4.091330 4.940428 3.562357 2.255750 3.504939 3.173131 3.431024 6.218672 5.963858 2.294409 6.920414 1.956927 2.613080 3.426526 2.750074 5.316944 4.954143 4.663537 0.971138 1.519134 0.000000 4.778148 5.837829 3.966141 5.387986 4.259882 4.265925 3.529091 4.035690 3.303290 2.812269 1.846826 4.463347 3.824050 3.218923 5.331569 4.213917 5.105342 2.691721 3.125073 2.849504 1.891872 3.114593 4.504194 5.019808 4.350560 0.000000 4.963914 6.081283 3.981829 5.414512 4.704704 4.855535 3.975073 3.634926 2.353897 3.188239 2.301884 5.203253 4.521579 3.303888 6.034918 3.612473 4.464019 1.714504 2.259944 3.308756 2.419629 3.364965 4.240571 4.860251 3.922648 0.988487 0.000000 5.680371 6.708580 4.906926 6.304842 5.038214 4.955938 4.279527 4.976138 3.682254 3.449988 2.482682 4.964855 4.334301 3.919148 5.833855 5.095523 5.973424 3.203460 3.828224 3.445244 2.478773 3.888768 5.280031 5.850104 5.177523 0.962460 1.568849 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.533,-1.074,-.2535;2.7305,-1.1439,-.9096;.5356,-.4634,-1.1276;1.0254,-2.2969,.1703;1.6895,-.1878,.9502;2.1945,.6712,.7644;.8025,.028,1.449;-1.029,-1.1383,-1.407;-4.3227,.4244,-.2562;-.5051,.2912,2.0821;-.974,1.0356,1.6582;2.7161,2.1009,.377;1.9999,2.3996,-.2373;-1.0491,-.5166,1.9376;3.5495,2.1584,-.1003;-1.9691,-1.4114,-1.3971;-2.0918,-1.9987,-2.1499;-3.5386,.7603,-.7008;-3.0592,-.0233,-1.0397;.5363,2.3944,-1.1508;-.2587,2.5094,-.5987;.4943,1.4709,-1.4388;-1.6012,-2.1181,1.3683;-.748,-2.5607,1.2558;-1.9284,-2.0336,.4578;-1.7384,2.3115,.5634;-2.4732,1.835,.1052;-2.1116,3.119,.9308; 0.6339398 0.4882873 0.3762981 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.55D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 673 673 673 673 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.519010259142 -936.559880230197 -0.040869971055 -936.560084531914 -0.000204301717 -936.560379802844 -0.000295270930 -936.560398486063 -0.000018683219 -936.560399751141 -0.000001265077 -936.560399844241 -0.000000093101 -936.560399857518 -0.000000013277 -936.560399857658 -0.000000000139 -936.560399857757 -0.000000000099 -936.560399858 10 9.335104906464e+02 -4.123685418307e+03 1.302310835711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.73586 5.74456 5.75354 5.76110 5.77286 5.80961 5.81742 5.83465 5.86567 5.87684 5.91972 6.08708 6.41423 6.48171 6.49323 6.51765 6.55676 6.61492 6.64647 6.64751 6.65520 6.67396 6.69780 6.71897 6.72439 6.75027 6.76062 6.85298 6.86711 6.88727 6.91715 6.93173 6.94467 6.96302 6.97018 6.97883 6.98117 6.99290 6.99756 7.01463 7.03446 7.04143 7.05990 7.06637 7.09046 7.10681 7.12263 7.14020 7.19170 7.25102 7.32375 7.37005 7.43326 7.45887 7.48383 7.65209 8.00327 8.04713 14.33736 14.35382 14.36325 14.36781 14.37211 14.37644 14.38075 14.38995 14.39109 14.39523 14.41156 14.42324 14.42978 14.43034 14.43463 14.44659 14.45166 14.45458 14.46809 14.46982 14.47287 14.48865 14.50351 14.60214 14.63536 14.64191 14.65817 14.66877 14.67126 14.68724 14.70630 14.78140 14.93388 15.02123 15.02844 15.03252 15.03371 15.04811 15.08633 15.09602 16.01864 19.33117 19.36016 19.36867 19.37055 19.37777 19.39574 19.41411 19.44745 19.46924 19.47912 19.51058 19.57434 19.59433 19.61833 19.63285 49.97756 49.99273 50.00266 50.01379 50.03645 50.04355 50.06982 50.11332 66.99318 67.05989 67.09524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.071534 -0.343318 -0.446453 -0.370005 -1.043425 0.538411 0.655967 0.334321 0.234695 -0.772959 0.382754 -0.679718 0.434850 0.374622 0.228240 -0.628657 0.265203 -0.650219 0.401851 -0.647751 0.360838 0.286102 -0.587402 0.278019 0.318677 -0.721988 0.469856 0.255956 -0.00000 -4.4356 1.8229 -1.2510 4.9561 -62.0765 -72.7650 -79.0138 4.4367 1.9786 8.8457 9.2086 -1.4800 -7.7287 4.4367 1.9786 8.8457 -37.0120 12.4040 -28.3446 -23.9190 31.5450 -0.7339 -5.1440 -16.7502 0.8559 -35.2611 -1376.2772 -1184.9032 -614.6994 91.9364 -42.5638 -68.5714 89.9669 29.1444 48.3190 -452.7787 -412.7932 -301.6355 37.9547 -4.0391 5.2952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF14 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5603999 RMSD=2.810e-09 Dipole=-1.4690111,0.6956355,-1.0770816 Quadrupole=0.0163082,-8.1988481,8.1825398,3.5020426,1.3170294,-3.9698092 PG=C01 [X(B1F3H16O8)] 0 1.7453544755 -0.0624372655 0.6244656444 0 2.6096185371 0.5205279686 1.5091269982 0 0.8608558639 0.9567300155 0.066976601 0 2.3519429082 -0.718109397 -0.4408099114 0 0.8911583637 -1.054886788 1.3621070184 0 0.5276049805 -0.7088265473 2.2426556749 0 0.1173437467 -1.4642586178 0.8001174153 0 0.5658440447 1.1420535766 -1.6241840068 0 -2.7794121917 0.4686053571 -3.3478111918 0 -0.9595221271 -1.9796611788 -0.0685676932 0 -1.7383819883 -1.3906257807 -0.0748702192 0 -0.2433853496 -0.0451877442 3.439023325 0 -0.7693833005 0.6439006304 2.9613646122 0 -0.5946907498 -1.9909073387 -0.9829351724 0 0.277242308 0.4033402745 4.1124581329 0 0.2480537795 1.1079046951 -2.5496457771 0 0.7945799838 1.7224739639 -3.049854993 0 -2.5156920493 0.9460558174 -2.5555250847 0 -1.550756845 1.0932421372 -2.6329196259 0 -1.4187838592 1.587175129 1.6710491762 0 -2.0701356958 1.1009873146 1.1330486264 0 -0.648195835 1.6735194305 1.0910927234 0 0.4829036191 -1.7558507017 -2.3890876795 0 1.3434613984 -1.7706931332 -1.9468050043 0 0.4069526291 -0.837164506 -2.6946307528 0 -2.9793009526 -0.0228799921 -0.087410363 0 -2.9265648965 0.3495401097 -1.0015377813 0 -3.9085428216 -0.1965529886 0.0933548327